REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1eto_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVXXXX QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT LGNQTRAALM MGINRGTLRK KLKKYGMN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.913 176.300 -0.644 0.000 1.140 1 M CA 0.000 54.980 55.300 -0.533 0.000 0.988 1 M CB 0.000 32.120 32.600 -0.800 0.000 1.302 2 F N 1.293 121.244 119.950 0.001 0.000 2.577 2 F HA 0.666 5.193 4.527 -0.000 0.000 0.318 2 F C 0.286 176.087 175.800 0.002 0.000 1.065 2 F CA -1.093 56.908 58.000 0.001 0.000 0.929 2 F CB 1.322 40.323 39.000 0.001 0.000 1.237 2 F HN -0.064 nan 8.300 nan 0.000 0.468 3 E N 0.518 120.842 120.200 0.208 0.000 2.330 3 E HA 0.454 4.804 4.350 0.000 0.000 0.256 3 E C -0.893 175.766 176.600 0.098 0.000 1.146 3 E CA -0.821 55.646 56.400 0.112 0.000 0.945 3 E CB 1.040 30.786 29.700 0.076 0.000 1.182 3 E HN 0.553 nan 8.360 nan 0.000 0.480 4 Q N 0.283 120.119 119.800 0.060 0.000 2.378 4 Q HA 0.491 4.831 4.340 0.000 0.000 0.276 4 Q C -0.784 175.231 176.000 0.024 0.000 1.083 4 Q CA -0.814 55.014 55.803 0.040 0.000 0.856 4 Q CB 1.965 30.724 28.738 0.036 0.000 1.383 4 Q HN 0.186 nan 8.270 nan 0.000 0.458 5 R N 0.802 121.310 120.500 0.014 0.000 2.265 5 R HA 0.540 4.880 4.340 0.000 0.000 0.328 5 R C -0.946 175.358 176.300 0.007 0.000 0.969 5 R CA -0.348 55.757 56.100 0.007 0.000 0.832 5 R CB 1.189 31.488 30.300 -0.001 0.000 1.139 5 R HN 0.460 nan 8.270 nan 0.000 0.457 6 V N -0.487 119.431 119.914 0.007 0.000 3.178 6 V HA 0.405 4.526 4.120 0.000 0.000 0.302 6 V C -0.921 175.174 176.094 0.002 0.000 1.262 6 V CA -1.310 60.993 62.300 0.005 0.000 1.030 6 V CB 2.200 34.028 31.823 0.008 0.000 1.074 6 V HN 0.778 nan 8.190 nan 0.000 0.438 7 N N 1.123 119.823 118.700 -0.000 0.000 2.411 7 N HA 0.291 5.031 4.740 0.000 0.000 0.259 7 N C 0.515 176.022 175.510 -0.004 0.000 1.103 7 N CA 0.001 53.048 53.050 -0.004 0.000 0.954 7 N CB 1.145 39.627 38.487 -0.008 0.000 1.085 7 N HN 0.739 nan 8.380 nan 0.000 0.485 8 S N 1.727 117.425 115.700 -0.004 0.000 2.614 8 S HA 0.071 4.541 4.470 0.000 0.000 0.230 8 S C -0.497 174.098 174.600 -0.007 0.000 0.952 8 S CA -0.412 57.786 58.200 -0.003 0.000 0.949 8 S CB -0.046 63.154 63.200 -0.000 0.000 0.786 8 S HN 0.660 nan 8.310 nan 0.000 0.478 9 D N 2.232 122.625 120.400 -0.012 0.000 2.368 9 D HA 0.195 4.835 4.640 0.000 0.000 0.240 9 D C 0.459 176.749 176.300 -0.017 0.000 1.169 9 D CA 0.057 54.048 54.000 -0.016 0.000 0.906 9 D CB 0.932 41.718 40.800 -0.023 0.000 1.187 9 D HN 0.176 nan 8.370 nan 0.000 0.435 10 V N -0.908 118.996 119.914 -0.018 0.000 2.834 10 V HA 0.645 4.765 4.120 0.000 0.000 0.313 10 V C -0.276 175.804 176.094 -0.023 0.000 1.060 10 V CA -0.800 61.490 62.300 -0.018 0.000 0.989 10 V CB 1.335 33.150 31.823 -0.014 0.000 1.041 10 V HN 0.333 nan 8.190 nan 0.000 0.459 11 L N 3.549 124.758 121.223 -0.023 0.000 2.404 11 L HA 0.755 5.095 4.340 0.000 0.000 0.272 11 L C -0.048 176.807 176.870 -0.024 0.000 0.980 11 L CA -0.089 54.734 54.840 -0.028 0.000 0.836 11 L CB 2.017 44.057 42.059 -0.032 0.000 1.238 11 L HN 1.128 nan 8.230 nan 0.000 0.408 12 T N 0.312 114.852 114.554 -0.024 0.000 2.865 12 T HA 0.848 5.198 4.350 0.000 0.000 0.294 12 T C -0.549 174.138 174.700 -0.021 0.000 1.119 12 T CA -0.741 61.347 62.100 -0.020 0.000 1.007 12 T CB 2.201 71.059 68.868 -0.016 0.000 1.225 12 T HN 0.370 nan 8.240 nan 0.000 0.515 13 V N -1.711 118.192 119.914 -0.019 0.000 3.130 13 V HA 0.859 4.979 4.120 0.000 0.000 0.310 13 V C -0.294 175.792 176.094 -0.015 0.000 1.158 13 V CA -1.035 61.254 62.300 -0.019 0.000 1.029 13 V CB 1.635 33.445 31.823 -0.021 0.000 1.057 13 V HN 1.068 nan 8.190 nan 0.000 0.436 14 S N 1.186 116.878 115.700 -0.013 0.000 2.565 14 S HA 0.663 5.133 4.470 0.000 0.000 0.274 14 S C -0.028 174.566 174.600 -0.010 0.000 1.309 14 S CA -0.105 58.089 58.200 -0.011 0.000 1.043 14 S CB 1.179 64.373 63.200 -0.009 0.000 0.939 14 S HN 1.151 nan 8.310 nan 0.000 0.504 15 T N 1.459 116.008 114.554 -0.008 0.000 2.909 15 T HA 0.664 5.014 4.350 0.000 0.000 0.299 15 T C -0.972 173.725 174.700 -0.005 0.000 1.073 15 T CA -0.490 61.606 62.100 -0.007 0.000 0.999 15 T CB 1.404 70.268 68.868 -0.006 0.000 1.098 15 T HN 0.420 nan 8.240 nan 0.000 0.477 22 V N 2.469 122.382 119.914 -0.002 0.000 2.394 22 V HA 0.889 5.009 4.120 0.000 0.000 0.282 22 V C 0.055 176.147 176.094 -0.003 0.000 1.031 22 V CA -0.000 62.298 62.300 -0.003 0.000 0.881 22 V CB 1.311 33.132 31.823 -0.004 0.000 0.982 22 V HN 0.914 nan 8.190 nan 0.000 0.451 23 T N 1.929 116.481 114.554 -0.004 0.000 2.812 23 T HA 0.600 4.950 4.350 0.000 0.000 0.294 23 T C -1.008 173.689 174.700 -0.006 0.000 1.159 23 T CA -1.022 61.075 62.100 -0.004 0.000 1.008 23 T CB 2.154 71.020 68.868 -0.003 0.000 1.289 23 T HN 0.352 nan 8.240 nan 0.000 0.514 24 Q N 0.775 120.571 119.800 -0.006 0.000 2.221 24 Q HA 0.572 4.912 4.340 0.000 0.000 0.242 24 Q C -0.488 175.508 176.000 -0.008 0.000 0.940 24 Q CA -0.641 55.157 55.803 -0.008 0.000 0.896 24 Q CB 1.951 30.684 28.738 -0.009 0.000 1.226 24 Q HN 0.908 nan 8.270 nan 0.000 0.463 25 K N -0.801 119.594 120.400 -0.009 0.000 2.502 25 K HA 0.658 4.978 4.320 0.000 0.000 0.257 25 K C -2.883 173.710 176.600 -0.012 0.000 0.938 25 K CA -2.060 54.222 56.287 -0.009 0.000 0.819 25 K CB 1.607 34.102 32.500 -0.008 0.000 1.333 25 K HN 0.095 nan 8.250 nan 0.000 0.434 26 P HA -0.082 nan 4.420 nan 0.000 0.264 26 P C 0.678 177.968 177.300 -0.017 0.000 1.183 26 P CA -0.280 62.812 63.100 -0.013 0.000 0.763 26 P CB 0.497 32.192 31.700 -0.010 0.000 0.807 27 L N 4.071 125.281 121.223 -0.022 0.000 2.129 27 L HA -0.239 4.101 4.340 0.000 0.000 0.212 27 L C 2.373 179.225 176.870 -0.030 0.000 1.087 27 L CA 1.748 56.571 54.840 -0.028 0.000 0.757 27 L CB -0.275 41.764 42.059 -0.033 0.000 0.896 27 L HN 0.458 nan 8.230 nan 0.000 0.434 28 R N -0.784 119.702 120.500 -0.024 0.000 2.127 28 R HA -0.258 4.082 4.340 0.000 0.000 0.238 28 R C 1.633 177.921 176.300 -0.021 0.000 1.134 28 R CA 2.000 58.086 56.100 -0.022 0.000 0.975 28 R CB -0.834 29.458 30.300 -0.013 0.000 0.865 28 R HN 0.312 nan 8.270 nan 0.000 0.447 29 D N 0.613 121.002 120.400 -0.017 0.000 2.178 29 D HA -0.058 4.582 4.640 0.000 0.000 0.202 29 D C 1.443 177.730 176.300 -0.021 0.000 0.974 29 D CA 1.342 55.334 54.000 -0.014 0.000 0.841 29 D CB 0.155 40.949 40.800 -0.009 0.000 0.953 29 D HN 0.244 nan 8.370 nan 0.000 0.478 30 S N -0.919 114.764 115.700 -0.028 0.000 2.368 30 S HA -0.111 4.359 4.470 0.000 0.000 0.224 30 S C 2.196 176.767 174.600 -0.048 0.000 1.029 30 S CA 0.755 58.934 58.200 -0.035 0.000 0.988 30 S CB -0.248 62.929 63.200 -0.038 0.000 0.838 30 S HN 0.150 nan 8.310 nan 0.000 0.462 31 V N 2.052 121.933 119.914 -0.055 0.000 2.332 31 V HA -0.202 3.918 4.120 0.000 0.000 0.248 31 V C 2.425 178.475 176.094 -0.074 0.000 1.055 31 V CA 1.742 63.998 62.300 -0.075 0.000 1.038 31 V CB -0.536 31.243 31.823 -0.072 0.000 0.651 31 V HN 0.413 nan 8.190 nan 0.000 0.450 32 K N -0.404 119.969 120.400 -0.046 0.000 2.026 32 K HA -0.215 4.105 4.320 0.000 0.000 0.208 32 K C 2.326 178.906 176.600 -0.034 0.000 1.048 32 K CA 1.656 57.925 56.287 -0.030 0.000 0.929 32 K CB -0.121 32.376 32.500 -0.004 0.000 0.713 32 K HN 0.537 nan 8.250 nan 0.000 0.439 33 Q N -0.433 119.350 119.800 -0.029 0.000 2.084 33 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 33 Q C 2.091 178.067 176.000 -0.040 0.000 0.978 33 Q CA 1.343 57.132 55.803 -0.022 0.000 0.844 33 Q CB -0.112 28.617 28.738 -0.016 0.000 0.898 33 Q HN 0.364 nan 8.270 nan 0.000 0.426 34 A N 0.901 123.684 122.820 -0.061 0.000 1.972 34 A HA -0.138 4.182 4.320 0.000 0.000 0.219 34 A C 2.060 179.576 177.584 -0.112 0.000 1.169 34 A CA 1.011 53.004 52.037 -0.073 0.000 0.635 34 A CB -0.531 18.415 19.000 -0.091 0.000 0.810 34 A HN 0.264 nan 8.150 nan 0.000 0.446 35 L N -0.932 120.181 121.223 -0.184 0.000 2.109 35 L HA -0.142 4.198 4.340 0.000 0.000 0.207 35 L C 2.557 179.172 176.870 -0.425 0.000 1.086 35 L CA 1.724 56.331 54.840 -0.388 0.000 0.760 35 L CB -0.330 41.483 42.059 -0.410 0.000 0.910 35 L HN 0.466 nan 8.230 nan 0.000 0.437 36 K N 0.605 120.922 120.400 -0.138 0.000 2.032 36 K HA -0.253 4.067 4.320 0.000 0.000 0.209 36 K C 2.009 178.634 176.600 0.041 0.000 1.048 36 K CA 1.867 58.176 56.287 0.037 0.000 0.927 36 K CB -0.236 32.302 32.500 0.064 0.000 0.712 36 K HN 0.248 nan 8.250 nan 0.000 0.441 37 N N -0.529 118.176 118.700 0.008 0.000 2.223 37 N HA -0.226 4.514 4.740 0.000 0.000 0.185 37 N C 1.895 177.425 175.510 0.033 0.000 1.016 37 N CA 1.224 54.288 53.050 0.024 0.000 0.863 37 N CB -0.129 38.367 38.487 0.015 0.000 0.983 37 N HN 0.336 nan 8.380 nan 0.000 0.429 38 Y N 0.815 121.031 120.300 -0.140 0.000 2.145 38 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 38 Y C 1.767 177.664 175.900 -0.004 0.000 1.145 38 Y CA 1.624 59.642 58.100 -0.137 0.000 1.148 38 Y CB -0.614 37.675 38.460 -0.286 0.000 0.981 38 Y HN -0.045 nan 8.280 nan 0.000 0.507 39 F N 0.174 120.118 119.950 -0.010 0.000 2.134 39 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 39 F C 2.673 178.407 175.800 -0.110 0.000 1.097 39 F CA 0.905 58.851 58.000 -0.090 0.000 1.264 39 F CB -1.576 37.440 39.000 0.028 0.000 1.001 39 F HN 0.163 nan 8.300 nan 0.000 0.479 40 A N 0.318 123.219 122.820 0.135 0.000 1.940 40 A HA -0.269 4.051 4.320 0.000 0.000 0.219 40 A C 2.242 179.824 177.584 -0.003 0.000 1.176 40 A CA 1.996 54.068 52.037 0.057 0.000 0.631 40 A CB -0.989 18.040 19.000 0.049 0.000 0.814 40 A HN 0.590 nan 8.150 nan 0.000 0.446 41 Q N -1.333 118.438 119.800 -0.049 0.000 2.137 41 Q HA -0.006 4.334 4.340 0.000 0.000 0.198 41 Q C 1.874 177.809 176.000 -0.109 0.000 0.960 41 Q CA 1.191 56.950 55.803 -0.074 0.000 0.847 41 Q CB -0.455 28.235 28.738 -0.081 0.000 0.915 41 Q HN 0.356 nan 8.270 nan 0.000 0.448 42 L N 2.159 123.270 121.223 -0.187 0.000 2.012 42 L HA -0.173 4.167 4.340 0.000 0.000 0.210 42 L C 0.839 177.661 176.870 -0.081 0.000 1.073 42 L CA 2.308 57.038 54.840 -0.183 0.000 0.748 42 L CB -0.871 41.049 42.059 -0.231 0.000 0.891 42 L HN 0.697 nan 8.230 nan 0.000 0.431 43 N N -1.045 117.625 118.700 -0.049 0.000 2.740 43 N HA -0.238 4.502 4.740 0.000 0.000 0.248 43 N C 0.814 176.304 175.510 -0.034 0.000 1.062 43 N CA 0.378 53.409 53.050 -0.032 0.000 0.704 43 N CB -1.072 37.398 38.487 -0.027 0.000 0.968 43 N HN 0.728 nan 8.380 nan 0.000 0.547 44 G N -0.886 107.890 108.800 -0.041 0.000 2.157 44 G HA2 -0.324 3.636 3.960 0.000 0.000 0.248 44 G HA3 -0.324 3.636 3.960 0.000 0.000 0.248 44 G C -0.015 174.869 174.900 -0.026 0.000 0.979 44 G CA 0.563 45.640 45.100 -0.038 0.000 0.650 44 G HN 0.589 nan 8.290 nan 0.000 0.529 45 Q N 0.657 120.440 119.800 -0.027 0.000 2.443 45 Q HA 0.484 4.824 4.340 0.000 0.000 0.232 45 Q C -0.005 176.000 176.000 0.008 0.000 1.026 45 Q CA 0.166 55.960 55.803 -0.014 0.000 0.924 45 Q CB 0.391 29.113 28.738 -0.027 0.000 1.256 45 Q HN 0.397 nan 8.270 nan 0.000 0.519 46 D N 0.083 120.496 120.400 0.021 0.000 2.308 46 D HA 0.368 5.008 4.640 0.000 0.000 0.251 46 D C -1.152 175.191 176.300 0.073 0.000 1.127 46 D CA 0.020 54.044 54.000 0.040 0.000 0.876 46 D CB 0.891 41.711 40.800 0.032 0.000 1.176 46 D HN 0.083 nan 8.370 nan 0.000 0.446 47 V N 2.706 122.680 119.914 0.101 0.000 2.709 47 V HA 0.420 4.540 4.120 0.000 0.000 0.308 47 V C -0.007 176.157 176.094 0.118 0.000 1.062 47 V CA -0.859 61.529 62.300 0.147 0.000 0.901 47 V CB 2.003 33.979 31.823 0.254 0.000 1.003 47 V HN 0.712 nan 8.190 nan 0.000 0.425 48 N N 1.443 120.206 118.700 0.105 0.000 2.217 48 N HA 0.099 4.839 4.740 0.000 0.000 0.239 48 N C -0.240 175.320 175.510 0.084 0.000 1.330 48 N CA 0.005 53.105 53.050 0.084 0.000 0.838 48 N CB 0.506 39.030 38.487 0.061 0.000 1.287 48 N HN 0.707 nan 8.380 nan 0.000 0.498 49 D N -0.580 119.878 120.400 0.096 0.000 2.785 49 D HA 0.079 4.719 4.640 0.000 0.000 0.324 49 D C 0.955 177.302 176.300 0.079 0.000 1.523 49 D CA -0.503 53.550 54.000 0.089 0.000 0.789 49 D CB -0.400 40.443 40.800 0.072 0.000 1.171 49 D HN 0.018 nan 8.370 nan 0.000 0.447 50 L N 0.121 121.397 121.223 0.087 0.000 2.083 50 L HA -0.047 4.293 4.340 0.000 0.000 0.209 50 L C 1.874 178.750 176.870 0.010 0.000 1.083 50 L CA 1.643 56.494 54.840 0.018 0.000 0.752 50 L CB -0.855 41.244 42.059 0.066 0.000 0.899 50 L HN 0.244 nan 8.230 nan 0.000 0.433 51 Y N 0.487 120.780 120.300 -0.011 0.000 2.097 51 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 51 Y C 2.671 178.564 175.900 -0.012 0.000 1.152 51 Y CA 2.237 60.330 58.100 -0.011 0.000 1.136 51 Y CB -0.216 38.248 38.460 0.006 0.000 0.975 51 Y HN 0.404 nan 8.280 nan 0.000 0.498 52 E N 0.418 120.689 120.200 0.119 0.000 2.085 52 E HA -0.244 4.106 4.350 0.000 0.000 0.194 52 E C 2.207 178.785 176.600 -0.035 0.000 0.994 52 E CA 1.704 58.138 56.400 0.056 0.000 0.801 52 E CB -0.739 29.017 29.700 0.094 0.000 0.743 52 E HN 0.613 nan 8.360 nan 0.000 0.453 53 L N -0.596 120.593 121.223 -0.057 0.000 2.012 53 L HA -0.194 4.147 4.340 0.000 0.000 0.210 53 L C 2.325 179.096 176.870 -0.165 0.000 1.073 53 L CA 1.381 56.160 54.840 -0.103 0.000 0.748 53 L CB -0.205 41.763 42.059 -0.152 0.000 0.891 53 L HN 0.129 nan 8.230 nan 0.000 0.431 54 V N -0.722 119.056 119.914 -0.228 0.000 2.379 54 V HA -0.272 3.849 4.120 0.000 0.000 0.245 54 V C 2.303 178.245 176.094 -0.253 0.000 1.044 54 V CA 1.439 63.586 62.300 -0.255 0.000 1.036 54 V CB -0.372 31.282 31.823 -0.281 0.000 0.664 54 V HN 0.351 nan 8.190 nan 0.000 0.453 55 L N 0.804 121.836 121.223 -0.318 0.000 2.042 55 L HA -0.132 4.208 4.340 0.000 0.000 0.210 55 L C 2.475 179.270 176.870 -0.126 0.000 1.076 55 L CA 2.333 57.016 54.840 -0.261 0.000 0.749 55 L CB -0.889 40.992 42.059 -0.298 0.000 0.893 55 L HN 0.263 nan 8.230 nan 0.000 0.432 56 A N -1.219 121.560 122.820 -0.068 0.000 1.930 56 A HA -0.224 4.096 4.320 0.000 0.000 0.217 56 A C 2.240 179.672 177.584 -0.253 0.000 1.175 56 A CA 1.605 53.591 52.037 -0.085 0.000 0.627 56 A CB -0.557 18.497 19.000 0.089 0.000 0.815 56 A HN 0.474 nan 8.150 nan 0.000 0.443 57 E N -0.533 119.558 120.200 -0.181 0.000 2.274 57 E HA -0.053 4.297 4.350 0.000 0.000 0.194 57 E C 1.601 178.093 176.600 -0.180 0.000 0.996 57 E CA 1.244 57.540 56.400 -0.174 0.000 0.840 57 E CB -0.043 29.567 29.700 -0.150 0.000 0.772 57 E HN 0.295 nan 8.360 nan 0.000 0.491 58 V N -0.130 119.673 119.914 -0.184 0.000 2.672 58 V HA -0.003 4.117 4.120 0.000 0.000 0.242 58 V C 1.881 177.877 176.094 -0.163 0.000 1.059 58 V CA 1.126 63.333 62.300 -0.156 0.000 1.081 58 V CB -0.167 31.572 31.823 -0.139 0.000 0.752 58 V HN 0.175 nan 8.190 nan 0.000 0.472 59 E N 0.091 120.176 120.200 -0.192 0.000 2.106 59 E HA -0.247 4.103 4.350 0.000 0.000 0.192 59 E C 2.271 178.708 176.600 -0.272 0.000 0.984 59 E CA 1.271 57.568 56.400 -0.172 0.000 0.806 59 E CB -0.065 29.602 29.700 -0.055 0.000 0.750 59 E HN 0.634 nan 8.360 nan 0.000 0.458 60 Q N 0.156 119.664 119.800 -0.487 0.000 2.030 60 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 60 Q C -0.654 175.230 176.000 -0.194 0.000 0.986 60 Q CA 1.841 57.394 55.803 -0.417 0.000 0.843 60 Q CB -0.900 27.558 28.738 -0.468 0.000 0.904 60 Q HN 0.315 nan 8.270 nan 0.000 0.420 61 P HA -0.164 nan 4.420 nan 0.000 0.218 61 P C 1.390 178.644 177.300 -0.076 0.000 1.149 61 P CA 0.967 64.007 63.100 -0.100 0.000 0.817 61 P CB 0.011 31.655 31.700 -0.094 0.000 0.785 62 L N -0.219 120.953 121.223 -0.084 0.000 2.005 62 L HA -0.095 4.245 4.340 0.000 0.000 0.207 62 L C 2.552 179.401 176.870 -0.034 0.000 1.072 62 L CA 1.662 56.467 54.840 -0.057 0.000 0.744 62 L CB -1.616 40.410 42.059 -0.055 0.000 0.895 62 L HN -0.197 nan 8.230 nan 0.000 0.433 63 L N -0.454 120.750 121.223 -0.031 0.000 2.012 63 L HA -0.242 4.098 4.340 0.000 0.000 0.210 63 L C 2.358 179.232 176.870 0.007 0.000 1.073 63 L CA 1.543 56.386 54.840 0.004 0.000 0.748 63 L CB -0.888 41.188 42.059 0.029 0.000 0.891 63 L HN 0.300 nan 8.230 nan 0.000 0.431 64 D N -0.550 119.843 120.400 -0.011 0.000 2.117 64 D HA -0.172 4.468 4.640 0.000 0.000 0.197 64 D C 2.325 178.633 176.300 0.012 0.000 0.987 64 D CA 1.191 55.190 54.000 -0.001 0.000 0.829 64 D CB -0.028 40.763 40.800 -0.016 0.000 0.961 64 D HN 0.165 nan 8.370 nan 0.000 0.460 65 M N 0.174 119.775 119.600 0.002 0.000 2.132 65 M HA -0.090 4.390 4.480 0.000 0.000 0.263 65 M C 2.424 178.754 176.300 0.049 0.000 1.065 65 M CA 0.654 55.963 55.300 0.015 0.000 1.122 65 M CB -0.904 31.687 32.600 -0.016 0.000 1.365 65 M HN -0.040 nan 8.290 nan 0.000 0.411 66 V N 0.640 120.574 119.914 0.033 0.000 2.427 66 V HA -0.235 3.885 4.120 0.000 0.000 0.248 66 V C 2.340 178.503 176.094 0.114 0.000 1.051 66 V CA 1.330 63.670 62.300 0.067 0.000 1.048 66 V CB -0.173 31.669 31.823 0.032 0.000 0.666 66 V HN 0.317 nan 8.190 nan 0.000 0.456 67 M N -0.405 119.239 119.600 0.072 0.000 2.132 67 M HA -0.169 4.311 4.480 0.000 0.000 0.263 67 M C 2.220 178.558 176.300 0.064 0.000 1.065 67 M CA 2.259 57.596 55.300 0.062 0.000 1.122 67 M CB -1.379 31.246 32.600 0.041 0.000 1.365 67 M HN 0.591 nan 8.290 nan 0.000 0.411 68 Q N -0.688 119.153 119.800 0.068 0.000 2.084 68 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 68 Q C 2.127 178.180 176.000 0.087 0.000 0.978 68 Q CA 1.722 57.562 55.803 0.062 0.000 0.844 68 Q CB -0.327 28.446 28.738 0.058 0.000 0.898 68 Q HN 0.517 nan 8.270 nan 0.000 0.426 69 Y N 1.122 121.419 120.300 -0.004 0.000 2.181 69 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 69 Y C 2.193 178.092 175.900 -0.002 0.000 1.146 69 Y CA 2.037 60.135 58.100 -0.004 0.000 1.164 69 Y CB -0.273 38.185 38.460 -0.004 0.000 0.982 69 Y HN 0.295 nan 8.280 nan 0.000 0.515 70 T N -1.851 112.743 114.554 0.067 0.000 3.219 70 T HA 0.118 4.468 4.350 0.000 0.000 0.249 70 T C 0.745 175.420 174.700 -0.042 0.000 1.099 70 T CA 0.441 62.527 62.100 -0.022 0.000 0.988 70 T CB -1.032 67.871 68.868 0.059 0.000 0.999 70 T HN 0.413 nan 8.240 nan 0.000 0.550 71 L N 0.130 121.329 121.223 -0.040 0.000 3.843 71 L HA -0.245 4.095 4.340 0.000 0.000 0.411 71 L C 1.505 178.368 176.870 -0.010 0.000 1.205 71 L CA 0.435 55.256 54.840 -0.031 0.000 0.945 71 L CB -2.402 39.627 42.059 -0.051 0.000 1.929 71 L HN 0.674 nan 8.230 nan 0.000 0.934 72 G N -1.298 107.506 108.800 0.006 0.000 2.195 72 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 72 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 72 G C 0.251 175.158 174.900 0.012 0.000 0.984 72 G CA 0.257 45.364 45.100 0.011 0.000 0.633 72 G HN 0.488 nan 8.290 nan 0.000 0.525 73 N N 1.229 119.934 118.700 0.008 0.000 2.416 73 N HA 0.173 4.913 4.740 0.000 0.000 0.271 73 N C 1.564 177.086 175.510 0.021 0.000 1.245 73 N CA 0.435 53.490 53.050 0.009 0.000 0.940 73 N CB 0.415 38.904 38.487 0.002 0.000 1.175 73 N HN 0.632 nan 8.380 nan 0.000 0.483 74 Q N 1.643 121.455 119.800 0.019 0.000 2.172 74 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 74 Q C 1.245 177.259 176.000 0.024 0.000 0.964 74 Q CA 1.289 57.106 55.803 0.024 0.000 0.855 74 Q CB 0.197 28.947 28.738 0.020 0.000 0.918 74 Q HN 0.621 nan 8.270 nan 0.000 0.444 75 T N 0.869 115.434 114.554 0.019 0.000 2.708 75 T HA -0.108 4.242 4.350 0.000 0.000 0.266 75 T C 1.714 176.428 174.700 0.024 0.000 1.037 75 T CA 0.980 63.091 62.100 0.018 0.000 1.146 75 T CB -0.094 68.781 68.868 0.013 0.000 0.865 75 T HN 0.242 nan 8.240 nan 0.000 0.435 76 R N 0.839 121.356 120.500 0.028 0.000 2.148 76 R HA 0.158 4.498 4.340 0.000 0.000 0.223 76 R C 2.769 179.102 176.300 0.055 0.000 1.088 76 R CA 0.954 57.078 56.100 0.040 0.000 0.985 76 R CB -0.376 29.948 30.300 0.039 0.000 0.880 76 R HN 0.364 nan 8.270 nan 0.000 0.451 77 A N 1.480 124.332 122.820 0.053 0.000 1.873 77 A HA -0.070 4.250 4.320 0.000 0.000 0.215 77 A C 2.392 180.001 177.584 0.042 0.000 1.186 77 A CA 1.568 53.640 52.037 0.058 0.000 0.616 77 A CB -0.531 18.500 19.000 0.052 0.000 0.823 77 A HN 0.346 nan 8.150 nan 0.000 0.442 78 A N -0.337 122.503 122.820 0.034 0.000 1.902 78 A HA -0.049 4.271 4.320 0.000 0.000 0.217 78 A C 2.200 179.799 177.584 0.025 0.000 1.181 78 A CA 1.485 53.538 52.037 0.027 0.000 0.623 78 A CB -0.619 18.395 19.000 0.022 0.000 0.818 78 A HN 0.468 nan 8.150 nan 0.000 0.443 79 L N -1.255 119.985 121.223 0.027 0.000 1.989 79 L HA -0.247 4.093 4.340 0.000 0.000 0.211 79 L C 2.945 179.830 176.870 0.025 0.000 1.071 79 L CA 1.878 56.733 54.840 0.025 0.000 0.749 79 L CB -0.391 41.685 42.059 0.028 0.000 0.890 79 L HN 0.438 nan 8.230 nan 0.000 0.431 80 M N -1.352 118.269 119.600 0.034 0.000 2.108 80 M HA -0.269 4.211 4.480 0.000 0.000 0.261 80 M C 2.267 178.572 176.300 0.007 0.000 1.066 80 M CA 1.842 57.157 55.300 0.025 0.000 1.107 80 M CB -0.224 32.400 32.600 0.040 0.000 1.356 80 M HN 0.288 nan 8.290 nan 0.000 0.406 81 M N -0.948 118.660 119.600 0.012 0.000 2.394 81 M HA 0.060 4.540 4.480 0.000 0.000 0.264 81 M C 1.143 177.449 176.300 0.008 0.000 1.073 81 M CA 0.962 56.267 55.300 0.007 0.000 1.111 81 M CB -0.172 32.436 32.600 0.014 0.000 1.401 81 M HN 0.545 nan 8.290 nan 0.000 0.448 82 G N 2.238 111.045 108.800 0.011 0.000 2.182 82 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 82 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 82 G C -0.161 174.747 174.900 0.013 0.000 1.042 82 G CA -0.146 44.960 45.100 0.010 0.000 0.775 82 G HN 0.465 nan 8.290 nan 0.000 0.501 83 I N 0.139 120.719 120.570 0.016 0.000 2.828 83 I HA 0.323 4.493 4.170 0.000 0.000 0.302 83 I C 0.513 176.640 176.117 0.016 0.000 1.101 83 I CA -1.289 60.021 61.300 0.017 0.000 1.031 83 I CB 1.953 39.966 38.000 0.022 0.000 1.231 83 I HN 0.370 nan 8.210 nan 0.000 0.427 84 N N 3.903 122.611 118.700 0.014 0.000 2.467 84 N HA 0.266 5.006 4.740 0.000 0.000 0.262 84 N C 0.320 175.838 175.510 0.014 0.000 1.234 84 N CA -0.786 52.272 53.050 0.012 0.000 0.952 84 N CB 1.175 39.667 38.487 0.009 0.000 1.158 84 N HN 0.555 nan 8.380 nan 0.000 0.463 85 R N 0.404 120.912 120.500 0.013 0.000 2.127 85 R HA -0.128 4.212 4.340 0.000 0.000 0.238 85 R C 2.178 178.485 176.300 0.011 0.000 1.134 85 R CA 1.602 57.710 56.100 0.013 0.000 0.975 85 R CB -0.666 29.641 30.300 0.011 0.000 0.865 85 R HN 0.834 nan 8.270 nan 0.000 0.447 86 G N 0.216 109.021 108.800 0.009 0.000 2.421 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 86 G C 1.349 176.252 174.900 0.006 0.000 1.171 86 G CA 1.191 46.294 45.100 0.006 0.000 0.775 86 G HN 0.236 nan 8.290 nan 0.000 0.543 87 T N 1.023 115.583 114.554 0.010 0.000 2.821 87 T HA -0.086 4.264 4.350 0.000 0.000 0.267 87 T C 2.236 176.947 174.700 0.018 0.000 1.046 87 T CA 1.101 63.209 62.100 0.013 0.000 1.139 87 T CB -0.193 68.685 68.868 0.017 0.000 0.871 87 T HN 0.138 nan 8.240 nan 0.000 0.454 88 L N 1.585 122.821 121.223 0.022 0.000 1.994 88 L HA 0.016 4.356 4.340 0.000 0.000 0.208 88 L C 2.494 179.379 176.870 0.026 0.000 1.071 88 L CA 1.825 56.683 54.840 0.029 0.000 0.745 88 L CB -0.604 41.472 42.059 0.029 0.000 0.892 88 L HN 0.043 nan 8.230 nan 0.000 0.431 89 R N -0.282 120.228 120.500 0.016 0.000 2.103 89 R HA -0.256 4.084 4.340 0.000 0.000 0.242 89 R C 2.494 178.793 176.300 -0.001 0.000 1.142 89 R CA 2.122 58.228 56.100 0.010 0.000 0.960 89 R CB -0.309 29.994 30.300 0.005 0.000 0.858 89 R HN 0.468 nan 8.270 nan 0.000 0.439 90 K N 0.616 121.012 120.400 -0.007 0.000 2.057 90 K HA -0.176 4.144 4.320 0.000 0.000 0.207 90 K C 1.799 178.367 176.600 -0.054 0.000 1.049 90 K CA 1.733 58.003 56.287 -0.028 0.000 0.931 90 K CB 0.058 32.544 32.500 -0.023 0.000 0.714 90 K HN 0.144 nan 8.250 nan 0.000 0.440 91 K N 0.521 120.909 120.400 -0.020 0.000 2.057 91 K HA -0.094 4.226 4.320 0.000 0.000 0.206 91 K C 2.193 178.800 176.600 0.012 0.000 1.050 91 K CA 1.298 57.577 56.287 -0.014 0.000 0.935 91 K CB -0.121 32.441 32.500 0.102 0.000 0.715 91 K HN 0.145 nan 8.250 nan 0.000 0.439 92 L N 1.208 122.463 121.223 0.054 0.000 2.017 92 L HA -0.190 4.150 4.340 0.000 0.000 0.208 92 L C 2.656 179.543 176.870 0.027 0.000 1.073 92 L CA 1.126 56.015 54.840 0.082 0.000 0.745 92 L CB -0.477 41.617 42.059 0.057 0.000 0.894 92 L HN 0.106 nan 8.230 nan 0.000 0.432 93 K N 1.110 121.498 120.400 -0.021 0.000 2.063 93 K HA -0.247 4.073 4.320 0.000 0.000 0.208 93 K C 2.092 178.633 176.600 -0.099 0.000 1.048 93 K CA 1.640 57.903 56.287 -0.040 0.000 0.928 93 K CB -0.156 32.321 32.500 -0.040 0.000 0.713 93 K HN 0.202 nan 8.250 nan 0.000 0.442 94 K N -0.469 119.806 120.400 -0.209 0.000 2.113 94 K HA -0.182 4.138 4.320 0.000 0.000 0.208 94 K C 1.041 177.384 176.600 -0.429 0.000 1.047 94 K CA 1.605 57.657 56.287 -0.391 0.000 0.928 94 K CB -0.123 31.985 32.500 -0.653 0.000 0.716 94 K HN 0.125 nan 8.250 nan 0.000 0.446 95 Y N -0.281 120.018 120.300 -0.001 0.000 2.571 95 Y HA 0.288 4.838 4.550 0.000 0.000 0.275 95 Y C 1.021 176.919 175.900 -0.003 0.000 1.179 95 Y CA -0.063 58.035 58.100 -0.004 0.000 1.242 95 Y CB 0.599 39.055 38.460 -0.008 0.000 1.126 95 Y HN 0.284 nan 8.280 nan 0.000 0.524 96 G N 0.601 109.446 108.800 0.076 0.000 2.198 96 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 96 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 96 G C 0.681 175.618 174.900 0.062 0.000 1.025 96 G CA 0.808 45.941 45.100 0.056 0.000 0.769 96 G HN 0.467 nan 8.290 nan 0.000 0.507 97 M N -0.211 119.435 119.600 0.076 0.000 2.337 97 M HA 0.151 4.631 4.480 0.000 0.000 0.256 97 M C 1.158 177.485 176.300 0.044 0.000 1.075 97 M CA -0.274 55.064 55.300 0.064 0.000 1.024 97 M CB -0.127 32.525 32.600 0.087 0.000 1.429 97 M HN 0.308 nan 8.290 nan 0.000 0.497 98 N N 0.000 118.720 118.700 0.034 0.000 1.763 98 N HA 0.000 4.740 4.740 0.000 0.000 0.220 98 N CA 0.000 53.062 53.050 0.020 0.000 0.885 98 N CB 0.000 38.495 38.487 0.013 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667